4-(4-(2-Hydroxyethyl)piperazin-1-yl)butane-1-sulfonic acid

Introduction

CAS No. :	161308-36-7	MDL No. :	MFCD00677124
Formula :	C10H22N2O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LOJNFONOHINEFI-UHFFFAOYSA-N
M.W :	266.36	Pubchem ID :	9965191
Synonyms :		Chemical Name :	4-(4-(2-Hydroxyethyl)piperazin-1-yl)butane-1-sulfonic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.39
TPSA :	89.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-10.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	-3.29
Log Po/w (WLOGP) :	-0.42
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	-0.62
Consensus Log Po/w :	-0.7

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.04
Solubility :	2940.0 mg/ml ; 11.0 mol/l
Class :	Highly soluble
Log S (Ali) :	1.98
Solubility :	25700.0 mg/ml ; 96.4 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.87
Solubility :	36.1 mg/ml ; 0.136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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